Search for dissertations about: "potentials of mean force"

Found 4 swedish dissertations containing the words potentials of mean force.

  2. 1. Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations

    Author : Yasmin Shamsudin Khan; Johan Åqvist; Hugo Gutiérrez de Terán; Xavier Barril; Uppsala universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; molecular dynamics simulations; binding free energy; molecular docking; cyclooxygenase; non-steroidal anti-inflammatory drugs; free energy perturbation; potentials of mean force;

    Abstract : Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. READ MORE

  4. 2. Atomistic computer simulations of lipid bilayers

    Author : Jakob Wohlert; Olle Edholm; Siewert-Jan Marrink; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

    Abstract : Computer simulation has become an important tool for the study of biomolecular systems. This thesis deals with molecular dynamics simulations of one-component lipid bilayers, which may serve as models for biological membranes. READ MORE

  5. 3. Computational Studies on Homogeneous Water Oxidation Catalysts

    Author : Ge Li; Mårten S. G. Ahlquist; Moyses Araujo; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational studies; homogeneous; water oxidation catalysts; ruthenium; iron; mechanisms; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : To combat the increasing energy demand and climate change, artificial photosynthesis is a promising approach to producing renewables by storing energy into chemicals and fuels. Water oxidation, responsible for offering electrons and protons to the reduction reactions, suffers from slow kinetics. READ MORE

  6. 4. On hydroxyapatite modified peek implants for bone applications

    Author : Pär Johansson; Malmö högskola; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Dental Implants; Dentala implantat;

    Abstract : People are living longer today than ever before, and the number of older adults will increase exponentially over the next coming years. However, that does not necessarily mean that they are living healthier. READ MORE